N-(2-adamantylideneamino)-3-amino-5-(4-methoxyphenyl)thiophene-2-carboxamide

C22H25N3O2S — CID 8869859

IUPACN-(2-adamantylideneamino)-3-amino-5-(4-methoxyphenyl)thiophene-2-carboxamide
SMILESCOc1ccc(-c2cc(N)c(C(=O)NN=C3C4CC5CC(C4)CC3C5)s2)cc1
InChIInChI=1S/C22H25N3O2S/c1-27-17-4-2-14(3-5-17)19-11-18(23)21(28-19)22(26)25-24-20-15-7-12-6-13(9-15)10-16(20)8-12/h2-5,11-13,15-16H,6-10,23H2,1H3,(H,25,26)/b24-20-
InChIKeyDGCCLJIBOOWYHX-GFMRDNFCSA-N
MW395.53 g/mol
LogP4.55
Rot. Bonds4

About N-(2-adamantylideneamino)-3-amino-5-(4-methoxyphenyl)thiophene-2-carboxamide

N-(2-adamantylideneamino)-3-amino-5-(4-methoxyphenyl)thiophene-2-carboxamide (PubChem CID 8869859) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-(2-adamantylideneamino)-3-amino-5-(4-methoxyphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-adamantylideneamino)-3-amino-5-(4-methoxyphenyl)thiophene-2-carboxamide
PubChem CID8869859
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-(2-adamantylideneamino)-3-amino-5-(4-methoxyphenyl)thiophene-2-carboxamide
SMILESCOc1ccc(-c2cc(N)c(C(=O)NN=C3C4CC5CC(C4)CC3C5)s2)cc1
InChIInChI=1S/C22H25N3O2S/c1-27-17-4-2-14(3-5-17)19-11-18(23)21(28-19)22(26)25-24-20-15-7-12-6-13(9-15)10-16(20)8-12/h2-5,11-13,15-16H,6-10,23H2,1H3,(H,25,26)/b24-20-
InChIKeyDGCCLJIBOOWYHX-GFMRDNFCSA-N
XLogP4.55
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-(4-methoxyphenyl)thiophene-2-carbohydrazide
CID 7131039
3-amino-N-[(Z)-2,3-dihydroinden-1-ylideneamino]-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 8869912
3-amino-N-[(Z)-2,3-dihydrochromen-4-ylideneamino]-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 8870023
3-amino-5-(4-methoxyphenyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]thiophene-2-carboxamide
CID 8870172
3-amino-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 8869800
3-amino-5-(4-methoxyphenyl)-N-[(Z)-[(2R)-2-phenylpropylidene]amino]thiophene-2-carboxamide
CID 8869920
N-(2-adamantylideneamino)-4-propan-2-yloxybenzamide
CID 9215551
3-amino-N-[(Z)-(2-ethoxyphenyl)methylideneamino]-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 8869947
methyl 3-amino-5-(4-iodophenyl)thiophene-2-carboxylate
CID 43155534
N-(2-bicyclo[2.2.1]heptanylideneamino)-4-methoxybenzamide
CID 4251233
methyl 5-(4-methoxyphenyl)-3-(methylamino)thiophene-2-carboxylate
CID 142601231
(5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430681

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantylideneamino)-3-amino-5-(4-methoxyphenyl)thiophene-2-carboxamide?
The IUPAC name of N-(2-adamantylideneamino)-3-amino-5-(4-methoxyphenyl)thiophene-2-carboxamide (CID 8869859) is N-(2-adamantylideneamino)-3-amino-5-(4-methoxyphenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(2-adamantylideneamino)-3-amino-5-(4-methoxyphenyl)thiophene-2-carboxamide?
The canonical SMILES for N-(2-adamantylideneamino)-3-amino-5-(4-methoxyphenyl)thiophene-2-carboxamide is COc1ccc(-c2cc(N)c(C(=O)NN=C3C4CC5CC(C4)CC3C5)s2)cc1.
What is the InChIKey of N-(2-adamantylideneamino)-3-amino-5-(4-methoxyphenyl)thiophene-2-carboxamide?
The InChIKey is DGCCLJIBOOWYHX-GFMRDNFCSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-27-17-4-2-14(3-5-17)19-11-18(23)21(28-19)22(26)25-24-20-15-7-12-6-13(9-15)10-16(20)8-12/h2-5,11-13,15-16H,6-10,23H2,1H3,(H,25,26)/b24-20-.
What are the key properties of N-(2-adamantylideneamino)-3-amino-5-(4-methoxyphenyl)thiophene-2-carboxamide?
N-(2-adamantylideneamino)-3-amino-5-(4-methoxyphenyl)thiophene-2-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantylideneamino)-3-amino-5-(4-methoxyphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 8869859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).